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Journal of Computational Chemistry|May 26, 2020
HCVpred: A web server for predicting the bioactivity of hepatitis C virus NS5B inhibitorsAijaz Ahmad Malik, Chuleeporn Phanus-Umporn, Nalini Schaduangrat, et al.Journal of Computational Chemistry|September 6, 2021
Temperature-dependent structural fluctuation and its effect on the electronic structure and charge transport in hybrid perovskite CH3 NH3 PbI3Jinyang Xi, Liangliang Zheng, Shenghao Wang, et al.Journal of Computational Chemistry|August 18, 2021
Momentum removal to obtain the position-dependent diffusion constant in constrained molecular dynamics simulationKazushi Fujimoto, Tetsuro Nagai, Tsuyoshi YamaguchiJournal of Computational Chemistry|February 14, 2023
On hidden anisotropy of formally charged fragmentsArslan R Shaimardanov, Dmitry A Shulga, Vladimir A PalyulinJournal of Computational Chemistry|January 28, 2023
Understanding the mechanism and regio- and stereo selectivity of [3 + 2] cycloaddition reactions between substituted azomethine ylide and 3,3,3-trifluoro-1-nitroprop-1-ene, within the molecular electron density theoryChafia Sobhi, Lynda Merzoud, Souad Bouasla, et al.Journal of Computational Chemistry|February 22, 2023
How cation nature controls the bandgap and bulk Rashba splitting of halide perovskitesLuis Octavio de Araujo, Celso R C Rêgo, W Wenzel, et al.Journal of Computational Chemistry|February 3, 2023
An atoms-in-molecules characterization of the nature of the OO bond in peroxides and nitroxide dimersJessica N McCutcheon, D Allen ClaboJournal of Computational Chemistry|February 3, 2023
Enhanced conformational exploration of protein loops using a global parameterization of the backbone geometryTimothée O'Donnell, Frédéric CazalsJournal of Computational Chemistry|February 27, 2023
Benchmarking applicability of medium-resolution cryo-EM protein structures for structure-based drug designSeho Lee, Chaok Seok, Hahnbeom ParkJournal of Computational Chemistry|March 6, 2023
3-D molecular stars with covalent axial bondingXiao-Ling Guan, Rui Sun, Bo Jin, et al.Pageof 593